Resolution: 2→28.542 Å / SU ML: 0.22 / σ(F): 1.33 / Phase error: 22.78 / Stereochemistry target values: ML / Details: PHASING WAS PERFORMED BY USING SAD AND MR
Rfactor
Num. reflection
% reflection
Rfree
0.2173
1025
4.99 %
Rwork
0.1772
-
-
obs
0.1792
41318
98.18 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 2→28.542 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2462
0
102
262
2826
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.009
2628
X-RAY DIFFRACTION
f_angle_d
1.257
3562
X-RAY DIFFRACTION
f_dihedral_angle_d
20.743
1076
X-RAY DIFFRACTION
f_chiral_restr
0.086
370
X-RAY DIFFRACTION
f_plane_restr
0.013
442
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.997-2.0435
0.3034
119
0.2504
2212
X-RAY DIFFRACTION
82
2.0435-2.0946
0.2903
134
0.2189
2615
X-RAY DIFFRACTION
98
2.0946-2.1512
0.3238
142
0.2016
2677
X-RAY DIFFRACTION
99
2.1512-2.2145
0.228
139
0.2006
2628
X-RAY DIFFRACTION
99
2.2145-2.2859
0.2466
137
0.1874
2627
X-RAY DIFFRACTION
99
2.2859-2.3676
0.3241
138
0.1831
2613
X-RAY DIFFRACTION
99
2.3676-2.4623
0.2607
144
0.1886
2672
X-RAY DIFFRACTION
99
2.4623-2.5743
0.2342
142
0.1889
2656
X-RAY DIFFRACTION
99
2.5743-2.7099
0.2487
138
0.1847
2650
X-RAY DIFFRACTION
100
2.7099-2.8796
0.2659
139
0.1792
2665
X-RAY DIFFRACTION
100
2.8796-3.1016
0.2026
137
0.1802
2649
X-RAY DIFFRACTION
100
3.1016-3.4133
0.2078
141
0.1701
2682
X-RAY DIFFRACTION
100
3.4133-3.9062
0.1689
136
0.1565
2612
X-RAY DIFFRACTION
100
3.9062-4.9173
0.1476
137
0.136
2657
X-RAY DIFFRACTION
99
4.9173-28.5454
0.1733
140
0.1874
2640
X-RAY DIFFRACTION
99
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
0.8003
-0.4378
-0.1753
2.1626
0.0868
2.001
0.019
0.0122
-0.0105
-0.0138
0.0551
-0.1132
0.0351
-0.0537
-0.0658
0.0692
0.0011
-0.0049
0.0877
0.0065
0.1087
18.2614
8.742
27.8134
2
2.0455
-0.4777
0.0349
1.8657
1.1748
3.1617
0.0299
-0.0477
0.1594
-0.0575
-0.0397
0.1383
-0.1533
-0.4586
0.0073
0.1469
0.0294
-0.0041
0.2087
0.0387
0.1546
5.4993
12.1485
24.7469
3
1.2273
0.3992
-0.3664
2.2747
0.2437
2.0988
-0.0653
-0.0451
0.0902
0.1087
0.1363
-0.1182
-0.0005
0.1163
-0.0565
0.124
0.009
-0.002
0.103
0.0018
0.097
21.495
33.5528
2.7243
4
1.2911
0.0806
0.2095
1.9897
1.7548
3.7401
-0.0209
0.0278
-0.1536
0.1853
-0.1751
0.2282
0.3319
-0.3199
0.1784
0.1746
-0.0238
0.0259
0.1873
0.0102
0.1662
8.4203
30.0579
2.2589
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(chainAandresid2:88)
2
X-RAY DIFFRACTION
2
(chainAandresid89:153)
3
X-RAY DIFFRACTION
3
(chainBandresid2:88)
4
X-RAY DIFFRACTION
4
(chainBandresid89:153)
+
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